[3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[methyl-[3-methyl-1-[2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
| Internal ID | 32ccd3c0-f2e2-4bc1-9a65-396391289c7e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | [3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[methyl-[3-methyl-1-[2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47) |
| InChI Key | MNASOWORUXKEPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H65N5O8 |
| Molecular Weight | 732.00 g/mol |
| Exact Mass | 731.48331405 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[methyl-[3-methyl-1-[2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/455e7530-85ce-11ee-bc93-b5be2b22dd43.jpg "2D Structure of [3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[methyl-[3-methyl-1-[2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 98.62% | 94.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.00% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.68% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.56% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.83% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.08% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.80% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.33% | 94.66% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.80% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.42% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.12% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.40% | 98.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.40% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.27% | 92.12% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.95% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.82% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.47% | 94.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.14% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.02% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.87% | 97.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.11% | 97.21% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.08% | 97.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.21% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.30% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 84.30% | 96.85% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.91% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.43% | 95.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.98% | 97.86% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.86% | 98.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.84% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.77% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.61% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.39% | 92.86% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.84% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10462653 |
| LOTUS | LTS0208620 |
| wikiData | Q104171869 |